/usr/share/xcrysden/examples/PWSCF_files/CH3Rh111.inp is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
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Structure: CH3(TOP-fcc)+Rh(111) ; (2x2) SUPER-CELL
------------------------------------------------------------------------
(111) surface lattice:
1.0 0.0 0.0
0.5 V3/2 0.0
0.0 0.0 X.X
------------------------------------------------------------------------
3L slab (1L-relaxed + 2Lfixed)
************************************************************************
&CONTROL
title = 'CH3 + Rh(111)-1x1-3L(1R+2F)' ,
calculation = 'relax',
verbosity = 'default',
restart_mode = 'restart' ,
tprnfor = .true.,
outdir = '/scratch/sists022/Rh111/ch3rh111/',
prefix = 'TOP-fcc',
disk_io = 'default',
pseudo_dir = '/u/sists022/pw/pseudo/',
/
&SYSTEM
nosym = .true.
ibrav = 0,
celldm(1) = 10.35501312505203925684,
nat = 16,
ntyp = 3,
ecutwfc = 27.0000000000,
ecutrho = 216.0000000000,
occupations = 'smearing' ,
degauss = 0.03,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 1.0e-06,
mixing_mode = 'local-TF' ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_beta = 0.300000000,
mixing_ndim = 8,
diagonalization = 'david_overlap' ,
diago_david_ndim = 8,
/
&IONS
ion_dynamics = 'bfgs',
potential_extrapolation = 'wfc',
/
CELL_PARAMETERS hexagonal
1.00000 0.00000000000000000000 0.00000
-0.50000 0.86602540378443864675 0.00000
0.00000 0.00000000000000000000 2.70000
ATOMIC_SPECIES
H 1.000 HUSPBE.RRKJ3
C 1.000 C2s2pUSPBE.RRKJ3
Rh 1.000 RhUSPBE.RRKJ3
ATOMIC_POSITIONS angstrom
H -0.9082985520 -0.5233621001 6.8823909581 1 1 1
H 0.9090764523 -0.5231097341 6.8809842289 1 1 1
H -0.0000000095 1.0506227016 6.8758881212 1 1 1
C 0.0000000000 0.0000000000 6.5135902286 1 1 1
Rh 0.0000000000 0.0000000000 4.4135902286 1 1 1
Rh 4.1097248451 -2.3727507352 4.4135902286 1 1 1
Rh 2.7398165634 0.0000000000 4.4135902286 1 1 1
Rh 1.3699082817 -2.3727507352 4.4135902286 1 1 1
Rh -1.3699082817 0.7909170944 2.2370509086 0 0 0
Rh 0.0000000000 -1.5818336408 2.2370509086 0 0 0
Rh 2.7398165634 -1.5818336408 2.2370509086 0 0 0
Rh 1.3699082817 0.7909170944 2.2370509086 0 0 0
Rh -2.7398165634 1.5818336408 0.0000000000 0 0 0
Rh -1.3699082817 -0.7909170944 0.0000000000 0 0 0
Rh 1.3699082817 -0.7909170944 0.0000000000 0 0 0
Rh 0.0000000000 1.5818336408 0.0000000000 0 0 0
K_POINTS automatic
4 4 1 1 1 1
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